BioLiP

PDB

BioLiP

PDB CCD ID:

44X

Number of entries in BioLiP:

Chemical formula:

C24 H22 F N5 O3

InChI:

InChI=1S/C24H22FN5O3/c1-14-8-22(33-29-14)18-11-20(25)24-28-27-23(30(24)13-18)15(2)16-4-5-21-17(9-16)10-19(12-26-21)32-7-6-31-3/h4-5,8-13,15H,6-7H2,1-3H3/t15-/m0/s1

InChIKey:

SCRRRLBPWUHHER-HNNXBMFYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.9.2	Cc1cc(on1)c2cc(c3nnc(n3c2)C(C)c4ccc5c(c4)cc(cn5)OCCOC)F
CACTVS 3.385	COCCOc1cnc2ccc(cc2c1)[CH](C)c3nnc4n3cc(cc4F)c5onc(C)c5
CACTVS 3.385	COCCOc1cnc2ccc(cc2c1)[C@H](C)c3nnc4n3cc(cc4F)c5onc(C)c5
OpenEye OEToolkits 1.9.2	Cc1cc(on1)c2cc(c3nnc(n3c2)[C@@H](C)c4ccc5c(c4)cc(cn5)OCCOC)F
ACDLabs 12.01	Fc4cc(cn1c4nnc1C(c3cc2cc(OCCOC)cnc2cc3)C)c5onc(c5)C

Name:

6-{(1S)-1-[8-fluoro-6-(3-methyl-1,2-oxazol-5-yl)[1,2,4]triazolo[4,3-a]pyridin-3-yl]ethyl}-3-(2-methoxyethoxy)quinoline

ChEMBL:

CHEMBL3414926

Reference:

Chengxin Zhang, Xi Zhang, Lydia Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).

Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).